4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine

C26H21Cl2FN4 — CID 71093942

IUPAC4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESCC1CCCN1c1nc(-c2ccc(-c3ncccc3Cl)cc2)cc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C26H21Cl2FN4/c1-16-4-3-13-33(16)26-31-23(15-24(32-26)19-10-11-22(29)21(28)14-19)17-6-8-18(9-7-17)25-20(27)5-2-12-30-25/h2,5-12,14-16H,3-4,13H2,1H3
InChIKeyJMSXBNCSSIPFGY-UHFFFAOYSA-N
MW479.39 g/mol
LogP7.31
Rot. Bonds4

About 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine

4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine (PubChem CID 71093942) has the molecular formula C26H21Cl2FN4 and a molecular weight of 479.39 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
PubChem CID71093942
Molecular FormulaC26H21Cl2FN4
Molecular Weight479.39 g/mol
Exact Mass478.11
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESCC1CCCN1c1nc(-c2ccc(-c3ncccc3Cl)cc2)cc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C26H21Cl2FN4/c1-16-4-3-13-33(16)26-31-23(15-24(32-26)19-10-11-22(29)21(28)14-19)17-6-8-18(9-7-17)25-20(27)5-2-12-30-25/h2,5-12,14-16H,3-4,13H2,1H3
InChIKeyJMSXBNCSSIPFGY-UHFFFAOYSA-N
XLogP7.31
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine
CID 141105921
2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine
CID 59737808
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 90804679
4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 142990886
4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
CID 142990769
methyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11720888
[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
CID 11599006
5-chloro-6-[5-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 59737824
4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane
CID 142990671
methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11548572
4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
CID 70990736
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
CID 90743821

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine (CID 71093942) is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine is CC1CCCN1c1nc(-c2ccc(-c3ncccc3Cl)cc2)cc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The InChIKey is JMSXBNCSSIPFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN4/c1-16-4-3-13-33(16)26-31-23(15-24(32-26)19-10-11-22(29)21(28)14-19)17-6-8-18(9-7-17)25-20(27)5-2-12-30-25/h2,5-12,14-16H,3-4,13H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine has a molecular weight of 479.39 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)phenyl]-2-(2-methylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 71093942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).